Searching of biological activity of S-esters 4-acetylamino-benzenethiosulfoacid using methods of chemoinformatics
| dc.citation.epage | 86 | |
| dc.citation.issue | 2 | |
| dc.citation.journalTitle | Chemistry, Technology and Application of Substances | |
| dc.citation.spage | 76 | |
| dc.contributor.affiliation | Національний університет “Львівська політехніка” | |
| dc.contributor.affiliation | Lviv Polytechnic National University | |
| dc.contributor.author | Копак, Н. А. | |
| dc.contributor.author | Kopak, N. A. | |
| dc.coverage.placename | Lviv | |
| dc.coverage.placename | Lviv | |
| dc.date.accessioned | 2025-03-05T08:12:24Z | |
| dc.date.created | 2023-02-28 | |
| dc.date.issued | 2023-02-28 | |
| dc.description.abstract | Скринінг біологічної активності тіосульфоефірів здійснювали за допомогою програм SuperPred, SwissTargetPrediction та molecular docking. На основі отриманих даних віртуального скринінгу визначено перспективні напрями експериментальних біологічних досліджень s-ефірів 4-ацетиламінобензолтіосульфокислоти. Молекулярний докінг продемонстрував доцільність пошуку нових антивірусних агентів серед досліджуваних тіосульфоефірів і дав змогу вибрати провідну сполуку для цих досліджень, а саме тіосульфоефіри. | |
| dc.description.abstract | The biological activity screening of thiosulfonoesters was carried out using the SuperPred, SwissTargetPrediction, and molecular docking programs. Based on the obtained data from virtual screening, promising directions for experimental biological investigations of S-esters 4-acetylaminobenzenethiosulfoacid were identified. Molecular docking demonstrated the feasibility of searching for new antiviral agents among the investigated thiosulfonoesters and selected a lead compound for these studies, namely thiosulfonoesters.The biological activity screening of thiosulfonoesters was carried out using the SuperPred, SwissTargetPrediction, and molecular docking programs. Based on the obtained data from virtual screening, promising directions for experimental biological investigations of S-esters 4-acetylaminobenzenethiosulfoacid were identified. Molecular docking demonstrated the feasibility of searching for new antiviral agents among the investigated thiosulfonoesters and selected a lead compound for these studies, namely thiosulfonoesters. | |
| dc.format.extent | 76-86 | |
| dc.format.pages | 11 | |
| dc.identifier.citation | Kopak N. A. Searching of biological activity of S-esters 4-acetylamino-benzenethiosulfoacid using methods of chemoinformatics / N. A. Kopak // Chemistry, Technology and Application of Substances. — Lviv : Lviv Politechnic Publishing House, 2023. — Vol 6. — No 2. — P. 76–86. | |
| dc.identifier.citationen | Kopak N. A. Searching of biological activity of S-esters 4-acetylamino-benzenethiosulfoacid using methods of chemoinformatics / N. A. Kopak // Chemistry, Technology and Application of Substances. — Lviv : Lviv Politechnic Publishing House, 2023. — Vol 6. — No 2. — P. 76–86. | |
| dc.identifier.doi | doi.org/10.23939/ctas2023.02.076 | |
| dc.identifier.uri | https://ena.lpnu.ua/handle/ntb/63668 | |
| dc.language.iso | en | |
| dc.publisher | Lviv Politechnic Publishing House | |
| dc.publisher | Lviv Politechnic Publishing House | |
| dc.relation.ispartof | Chemistry, Technology and Application of Substances, 2 (6), 2023 | |
| dc.relation.ispartof | Chemistry, Technology and Application of Substances, 2 (6), 2023 | |
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| dc.relation.references | 18. Jia-Xi H., Bo-Lin Z., Jiang-Ping X., & Zhong Zhen Z. (2023). Advances in the development of phosphodiesterase 7 inhibitors. European Journal of Medicinal Chemistry, 250, 141-149. doi: https://doi.org/10.1016/j.ejmech.2023.115194. | |
| dc.relation.references | 19. Pia G., Marzia Di D., Giovanni G., Erika Di Z., Antonio B., & Antimo M. (2018). The Androgen Receptor in Breast Cancer. Sec. Cancer Endocrinology, 9, 4. doi: https://doi.org/10.3389/fendo.2018.00492. | |
| dc.relation.references | 20. Jin, Z., Du X., Xu Y., Deng Y., Liu M., Zhao Y., ... Z., Yang. (2020). Structure of Mprofrom SARS-CoV-2 and discovery of its inhibitors. H. Nature, 582, 289-293. doi: doi.org/10.1038/s41586-020-2223-y. https://doi.org/10.1038/s41586-020-2223-y | |
| dc.relation.referencesen | 1. Awadhesh K. S., Ritu S., Shashank R. J., & Anoop M. (2021). Mucormycosis in COVID-19: A systematic review of cases reported worldwide and in India, Diabetes Metab Syndr., 15(4), 102 - 146. doi: 10.1016/j.dsx.2021.05.019. https://doi.org/10.1016/j.dsx.2021.05.019 | |
| dc.relation.referencesen | 2. Raju J. R., Md. Waheed, Jangam J. K. (2018). A straightforward and convenient synthesis of functionalized allyl thiosulfonates and allyl disulfanes. RSC Adv., 8, 40446-40453. doi: doi.org/10.1039/P.8ra06938g. https://doi.org/10.1039/P.8RA06938G | |
| dc.relation.referencesen | 3. Mampuys P., McElroy R., Clark J., Orru R., Maesa B. (2019) Thiosulfonates as Emerging Reactants: Synthesis and Applications. Advanced Synthesis & Catalysis, 362: 3 - 64. https://doi.org/10.1002/adsc.201900864 | |
| dc.relation.referencesen | 4. Dmitryjuk, M., Szczotko, M., Kubiak, K., Trojanowicz, R., Parashchyn, Z., Khomitska, H., & Lubenets, V. (2020). SMethyl-(2-Methoxycarbonylamino-Benzimidazole-5) Thiosulfonate as a Potential Antiparasitic Agent-Its Action on the Development of Ascaris suum Eggs In Vitro. Pharmaceuticals 2020, 13. doi: https://doi.org/10.3390/ph13110332. | |
| dc.relation.referencesen | 5. Halenova, T.I., Nikolaeva, I.V., Nakonechna, A.V., Bolibrukh, K.B., Monka, N.Ya., Lubenets, V.I., Savchuk, O.M., Novikov, V.P., Ostapchenko, L.I. (2015). The search of compounds with antiaggregation activity among S-esters of thiosulfonic acids. Ukr. Biochem. J., 87, 83-92. doi: https://doi.org/10.15407/ubj87.05.083 | |
| dc.relation.referencesen | 6. Liubas N., Iskra, R., Stadnytska N., Monka N., Havryliak V., & Lubenets V. (2022). Antioxidant Activity of Thiosulfonate Compounds in Experiments in Vitro and in vivo Biointerface Research in Applied Chemistry Volume 12 (3), 3106 -3116. doi: https://doi.org/10.33263/BRIAC123.31063116. | |
| dc.relation.referencesen | 7. Yeon Ho K., Geun Hyang K., Ki Sun Y., Shiv S., & Jong-Whan R. (2020). Comparative antibacterial and antifungal activities of sulfur nanoparticlescapped with chitosan. Microbial Pathogenesis. 144, 104178. doi: https://doi.org/10.1016/j.micpath.2020.104178. | |
| dc.relation.referencesen | 8. Gonçalves Diniz Khodyuk R., Bai R., Hamel E., Mariana G., Guimarães Barbosa E., Beatriz E., & Pires de Lima D. (2020) Diaryl, Disulfides and Thiosulfonates as Combretastatin A-4 Analogues: Synthesis, Cytotoxicity and Antitubulin Activity, Bioorganic Chemistry, 1-24. doi: https://doi.org/10.1016/j.bioorg.2020.104017. | |
| dc.relation.referencesen | 9. Friesner R. A., Banks J. L., Murphy R. B., Halgren T. A., Klicic J. J., Mainz D. T., Repasky M. P., Knoll E. H., Shaw D. E., Shelley M., Perry J. K., Francis P., & Shenkin P. S. (2004). Glide: A New Approach for Rapid, Accurate Docking and Scoring. 1. Method and Assessment of Docking Accuracy. J. Med. Chem, 47, 1739-1749. https://doi.org/10.1021/jm0306430 | |
| dc.relation.referencesen | 10. V. Lubenets, S. Vasylyuk, N. Monka, K. Bolibrukh, O. Komarovska-Porokhnyavets, D. Baranovych, R. Musyanovych, E. Zaczynska, A. Czarny, U. Nawrot & V. Novikov (2017). Synthesis and antimicrobial properties of 4-acylaminobenzenethiosulfoacid S-esters, Saudi Pharmaceutical Journal 25, 266-274. doi: http://dx.doi.org/10.1016/j.jsps.2016.06.007. | |
| dc.relation.referencesen | 11. Nickel J., Gohlke B., Erehman J., Banerjee P., Rong Wei - W., Goede A., & Dunkel M., Preissner R. (2014). SuperPred: update on drug classification and target prediction. Nucleic Acids Research, 42, (1), 26-31. doi: https://doi.org/10.1093/nar/gku477. | |
| dc.relation.referencesen | 12. David G., Aurélien G., Matthias W., Antoine D., Olivier M., & Vincent Z. (2014). SwissTargetPrediction: a web server for target prediction of bioactive small molecules. Nucleic Acids Research. 42, 32-38. https://doi.org/10.1093/nar/gku293 | |
| dc.relation.referencesen | 13. Michael P. Pollastri. (2010). Overview on the Rule of Five. Current protocols in Pharmacy, 11, 42-45. doi: https://doi.org/10.1002/0471141755.ph0912s49. | |
| dc.relation.referencesen | 14. Dassault Systems. (2020). BIOVIA Discovery Studio. Retrieved from: https://discover.3ds.com/discovery-studio-visualizer-download. | |
| dc.relation.referencesen | 15. Script Research. (2016). AutoDock Tools. Retrieved from: https://autodock.scripps.edu. | |
| dc.relation.referencesen | 16. Molinspiration Cheminformatics. (1986). Molinspiration Cheminformatics Software. Retrieved from: https://www.molinspiration.com. | |
| dc.relation.referencesen | 17. Kathleen G., Andrean G., Robert P., & Bjoern-Oliver G. (2022). Nucleic Acids Research, 50, 726 - 731. | |
| dc.relation.referencesen | 18. Jia-Xi H., Bo-Lin Z., Jiang-Ping X., & Zhong Zhen Z. (2023). Advances in the development of phosphodiesterase 7 inhibitors. European Journal of Medicinal Chemistry, 250, 141-149. doi: https://doi.org/10.1016/j.ejmech.2023.115194. | |
| dc.relation.referencesen | 19. Pia G., Marzia Di D., Giovanni G., Erika Di Z., Antonio B., & Antimo M. (2018). The Androgen Receptor in Breast Cancer. Sec. Cancer Endocrinology, 9, 4. doi: https://doi.org/10.3389/fendo.2018.00492. | |
| dc.relation.referencesen | 20. Jin, Z., Du X., Xu Y., Deng Y., Liu M., Zhao Y., ... Z., Yang. (2020). Structure of Mprofrom SARS-CoV-2 and discovery of its inhibitors. H. Nature, 582, 289-293. doi: doi.org/10.1038/s41586-020-2223-y. https://doi.org/10.1038/s41586-020-2223-y | |
| dc.relation.uri | https://doi.org/10.1016/j.dsx.2021.05.019 | |
| dc.relation.uri | https://doi.org/10.1039/C8RA06938G | |
| dc.relation.uri | https://doi.org/10.1002/adsc.201900864 | |
| dc.relation.uri | https://doi.org/10.3390/ph13110332 | |
| dc.relation.uri | https://doi.org/10.15407/ubj87.05.083 | |
| dc.relation.uri | https://doi.org/10.33263/BRIAC123.31063116 | |
| dc.relation.uri | https://doi.org/10.1016/j.micpath.2020.104178 | |
| dc.relation.uri | https://doi.org/10.1016/j.bioorg.2020.104017 | |
| dc.relation.uri | https://doi.org/10.1021/jm0306430 | |
| dc.relation.uri | http://dx.doi.org/10.1016/j.jsps.2016.06.007 | |
| dc.relation.uri | https://doi.org/10.1093/nar/gku477 | |
| dc.relation.uri | https://doi.org/10.1093/nar/gku293 | |
| dc.relation.uri | https://doi.org/10.1002/0471141755.ph0912s49 | |
| dc.relation.uri | https://discover.3ds.com/discovery-studio-visualizer-download | |
| dc.relation.uri | https://autodock.scripps.edu | |
| dc.relation.uri | https://www.molinspiration.com | |
| dc.relation.uri | https://doi.org/10.1016/j.ejmech.2023.115194 | |
| dc.relation.uri | https://doi.org/10.3389/fendo.2018.00492 | |
| dc.relation.uri | https://doi.org/10.1038/s41586-020-2223-y | |
| dc.rights.holder | © Національний університет “Львівська політехніка”, 2023 | |
| dc.subject | віртуальний скринінг | |
| dc.subject | біологічна активність | |
| dc.subject | молекулярний докінг | |
| dc.subject | правило Ліпінського | |
| dc.subject | virtual screening | |
| dc.subject | biological activity | |
| dc.subject | molecular docking | |
| dc.subject | Lipinski’s rule | |
| dc.title | Searching of biological activity of S-esters 4-acetylamino-benzenethiosulfoacid using methods of chemoinformatics | |
| dc.title.alternative | Пошук біологічної активності S-ефірів 4-ацетиламінобензентіосульфокислоти методами хіміоінформатики | |
| dc.type | Article |
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